2,2,4-trimethylpentane-1-thiol

C8H18S — CID 12893652

IUPAC2,2,4-trimethylpentane-1-thiol
SMILESCC(C)CC(C)(C)CS
InChIInChI=1S/C8H18S/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
InChIKeyVLFPZLXCVGDYOD-UHFFFAOYSA-N
MW146.30 g/mol
LogP2.99
Rot. Bonds3

About 2,2,4-trimethylpentane-1-thiol

2,2,4-trimethylpentane-1-thiol (PubChem CID 12893652) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 2,2,4-trimethylpentane-1-thiol.

Molecular Properties

Compound Name2,2,4-trimethylpentane-1-thiol
PubChem CID12893652
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name2,2,4-trimethylpentane-1-thiol
SMILESCC(C)CC(C)(C)CS
InChIInChI=1S/C8H18S/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
InChIKeyVLFPZLXCVGDYOD-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpentane-1-thiol?
The IUPAC name of 2,2,4-trimethylpentane-1-thiol (CID 12893652) is 2,2,4-trimethylpentane-1-thiol.
What is the SMILES notation for 2,2,4-trimethylpentane-1-thiol?
The canonical SMILES for 2,2,4-trimethylpentane-1-thiol is CC(C)CC(C)(C)CS.
What is the InChIKey of 2,2,4-trimethylpentane-1-thiol?
The InChIKey is VLFPZLXCVGDYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3.
What are the key properties of 2,2,4-trimethylpentane-1-thiol?
2,2,4-trimethylpentane-1-thiol has a molecular weight of 146.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentane-1-thiol is sourced from PubChem (CID 12893652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).